erythrolic acid A
| Internal ID | 5f449565-abac-4413-b7cb-284887b94268 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-[(2E,6E,10S,11R,15Z)-17-carboxy-10,11-dihydroxy-3,7,11,15-tetramethylheptadeca-2,6,15-trienyl]-4-hydroxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O7/c1-20(10-13-23-19-24(28(34)35)14-15-25(23)30)7-5-8-21(2)11-16-26(31)29(4,36)18-6-9-22(3)12-17-27(32)33/h8,10,12,14-15,19,26,30-31,36H,5-7,9,11,13,16-18H2,1-4H3,(H,32,33)(H,34,35)/b20-10+,21-8+,22-12-/t26-,29+/m0/s1 |
| InChI Key | SUWYEZQQUCEUCJ-PXBVVGOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H42O7 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 16 |
| 3-[(2E,6E,10S,11R,15Z)-17-carboxy-10,11-dihydroxy-3,7,11,15-tetramethylheptadeca-2,6,15-trienyl]-4-hydroxybenzoic acid |
| Erythrolate a |
| 3-((2E,6E,10S,11R,15Z)-10,11-dihydroxy-3,7,11,15-tetramethyloctadeca-2,6,15-trienyl)-4-hydroxybenzoic acid |
| 3-((2E,6E,10S,11R,15Z)-17-Carboxy-10,11-dihydroxy-3,7,11,15-tetramethylheptadeca-2,6,15-trien-1-yl)-4-hydroxybenzoate |
| 3-((2E,6E,10S,11R,15Z)-17-carboxy-10,11-dihydroxy-3,7,11,15-tetramethylheptadeca-2,6,15-trienyl)-4-hydroxybenzoic acid |
| 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-3,7,11,15-tetramethyloctadeca-2,6,15-trienyl]-4-hydroxybenzoic acid |
| 3-[(2E,6E,10S,11R,15Z)-17-Carboxy-10,11-dihydroxy-3,7,11,15-tetramethylheptadeca-2,6,15-trien-1-yl]-4-hydroxybenzoate |
| RefChem:137769 |
| CHEBI:208636 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9739 | 97.39% |
| Caco-2 | - | 0.7872 | 78.72% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8401 | 84.01% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8954 | 89.54% |
| OATP1B3 inhibitior | + | 0.8634 | 86.34% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9618 | 96.18% |
| P-glycoprotein inhibitior | + | 0.7491 | 74.91% |
| P-glycoprotein substrate | - | 0.6006 | 60.06% |
| CYP3A4 substrate | + | 0.5580 | 55.80% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8572 | 85.72% |
| CYP3A4 inhibition | - | 0.6888 | 68.88% |
| CYP2C9 inhibition | - | 0.8001 | 80.01% |
| CYP2C19 inhibition | - | 0.6508 | 65.08% |
| CYP2D6 inhibition | - | 0.9060 | 90.60% |
| CYP1A2 inhibition | - | 0.6638 | 66.38% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9601 | 96.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6948 | 69.48% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9104 | 91.04% |
| Skin irritation | - | 0.5703 | 57.03% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5404 | 54.04% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6301 | 63.01% |
| skin sensitisation | - | 0.6141 | 61.41% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7888 | 78.88% |
| Acute Oral Toxicity (c) | III | 0.5504 | 55.04% |
| Estrogen receptor binding | + | 0.7540 | 75.40% |
| Androgen receptor binding | + | 0.6139 | 61.39% |
| Thyroid receptor binding | + | 0.6293 | 62.93% |
| Glucocorticoid receptor binding | + | 0.7275 | 72.75% |
| Aromatase binding | + | 0.6759 | 67.59% |
| PPAR gamma | + | 0.7028 | 70.28% |
| Honey bee toxicity | - | 0.8804 | 88.04% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.57% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.84% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.46% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.49% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.41% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.15% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.81% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.62% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 86.08% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.81% | 85.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.77% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.61% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57379057 |
| LOTUS | LTS0254664 |
| wikiData | Q105261583 |